HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P21/c (14) | 9.076 | 13.264 | 13.427 | 90.00 | 122.52 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.801 | 12.977 | 13.309 | 90.00 | 123.35 | 90.00 | -885.519 eV | 1.09% | Download CIF |
| MACE-OFF | P21/c (14) | 9.016 | 13.194 | 13.305 | 90.00 | 122.38 | 90.00 | -99425.265 kJ/mol | 0.36% | Download CIF |
| UMA Best | P21/c (14) | 9.052 | 13.226 | 13.378 | 90.00 | 122.44 | 90.00 | -883.055 eV | 0.16% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.798 | 13.736 | 12.364 | 90.00 | 121.46 | 90.00 | -882.931 eV | 2.52% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.586 | 13.351 | 12.388 | 90.00 | 116.59 | 90.00 | -99425.366 kJ/mol | 2.85% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.057 | 13.852 | 12.756 | 90.00 | 121.38 | 90.00 | -881.541 eV | 1.71% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.